NPs Basic Information
|
Name |
koningiopisin E
|
| Molecular Formula | C18H28O5 | |
| IUPAC Name* |
1-(6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl)heptylacetate
|
|
| SMILES |
CCCCCCC(OC(C)=O)C1CCC2=C(CCC(O)C2=O)O1
|
|
| InChI |
InChI=1S/C18H28O5/c1-3-4-5-6-7-16(22-12(2)19)17-10-8-13-15(23-17)11-9-14(20)18(13)21/h14,16-17,20H,3-11H2,1-2H3/t14-,16+,17+/m1/s1
|
|
| InChIKey |
GIYGCMDYRYDJCM-PVAVHDDUSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 324.42 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.569 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.731 | MDCK Permeability: | 0.00003180 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.34 |
| 30% Bioavailability (F30%): | 0.898 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.822 | Plasma Protein Binding (PPB): | 91.34% |
| Volume Distribution (VD): | 0.432 | Fu: | 6.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.141 |
| CYP2C19-inhibitor: | 0.155 | CYP2C19-substrate: | 0.719 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.254 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.323 |
| CYP3A4-inhibitor: | 0.345 | CYP3A4-substrate: | 0.288 |
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ADMET: Excretion
| Clearance (CL): | 3.472 | Half-life (T1/2): | 0.476 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.203 |
| Drug-inuced Liver Injury (DILI): | 0.679 | AMES Toxicity: | 0.374 |
| Rat Oral Acute Toxicity: | 0.433 | Maximum Recommended Daily Dose: | 0.328 |
| Skin Sensitization: | 0.904 | Carcinogencity: | 0.462 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.202 |
| Respiratory Toxicity: | 0.104 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003574 |  |
0.627 | D0I4DQ |  |
0.267 | ||
| ENC005890 |  |
0.584 | D0L7AS |  |
0.266 | ||
| ENC005466 |  |
0.544 | D0V0IX |  |
0.264 | ||
| ENC002643 |  |
0.538 | D02AXG |  |
0.264 | ||
| ENC002146 |  |
0.538 | D00AEQ |  |
0.261 | ||
| ENC005927 |  |
0.538 | D03ZJE |  |
0.255 | ||
| ENC005891 |  |
0.525 | D0XN8C |  |
0.255 | ||
| ENC005467 |  |
0.524 | D06FEA |  |
0.255 | ||
| ENC005892 |  |
0.524 | D01WUA |  |
0.254 | ||
| ENC003134 |  |
0.506 | D00HCQ |  |
0.245 | ||